5-(2-cyclopentylacetyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid

C22H28F3N3O4 — CID 155842369

IUPAC5-(2-cyclopentylacetyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccncc1)C1CC12CCN(C(=O)CC1CCCC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O2.C2HF3O2/c24-18(11-15-3-1-2-4-15)23-10-7-20(14-23)12-17(20)19(25)22-13-16-5-8-21-9-6-16;3-2(4,5)1(6)7/h5-6,8-9,15,17H,1-4,7,10-14H2,(H,22,25);(H,6,7)
InChIKeyFWGREUGSTPWIDW-UHFFFAOYSA-N
MW455.48 g/mol
LogP3.15
Rot. Bonds5

About 5-(2-cyclopentylacetyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid

5-(2-cyclopentylacetyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155842369) has the molecular formula C22H28F3N3O4 and a molecular weight of 455.48 g/mol. Its IUPAC name is 5-(2-cyclopentylacetyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(2-cyclopentylacetyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155842369
Molecular FormulaC22H28F3N3O4
Molecular Weight455.48 g/mol
Exact Mass455.20
IUPAC Name5-(2-cyclopentylacetyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccncc1)C1CC12CCN(C(=O)CC1CCCC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O2.C2HF3O2/c24-18(11-15-3-1-2-4-15)23-10-7-20(14-23)12-17(20)19(25)22-13-16-5-8-21-9-6-16;3-2(4,5)1(6)7/h5-6,8-9,15,17H,1-4,7,10-14H2,(H,22,25);(H,6,7)
InChIKeyFWGREUGSTPWIDW-UHFFFAOYSA-N
XLogP3.15
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorobenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 131638456
5-(4-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155844314
(2R,3R)-5-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493190
5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155842401
N-(pyridin-3-ylmethyl)-2-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155860227
(2R,3S)-5-(2-cyclopropylacetyl)-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492595
(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492708
6-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126463249
N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 131645501
(2R,3R)-N-(pyridin-3-ylmethyl)-5-(pyrrolidine-1-carbonyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492749
2-[3-(pyridin-4-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 118743251
(2R,3R)-5-(4-methylphenyl)sulfonyl-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 98778370

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopentylacetyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(2-cyclopentylacetyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155842369) is 5-(2-cyclopentylacetyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(2-cyclopentylacetyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(2-cyclopentylacetyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1ccncc1)C1CC12CCN(C(=O)CC1CCCC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(2-cyclopentylacetyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FWGREUGSTPWIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.C2HF3O2/c24-18(11-15-3-1-2-4-15)23-10-7-20(14-23)12-17(20)19(25)22-13-16-5-8-21-9-6-16;3-2(4,5)1(6)7/h5-6,8-9,15,17H,1-4,7,10-14H2,(H,22,25);(H,6,7).
What are the key properties of 5-(2-cyclopentylacetyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid?
5-(2-cyclopentylacetyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 455.48 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopentylacetyl)-N-(pyridin-4-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).